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- ChemComp-CKI: N-(2-AMINOETHYL)-5-CHLOROISOQUINOLINE-8-SULFONAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: CKI
NameName: N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide

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Chemical information

Composition
Formula: C11H12ClN3O2S / Number of atoms: 30 / Formula weight: 285.75 / Formal charge: 0
Others

2csn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CKI / Model coordinates PDB-ID: 2CSN
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=S(=O)(c1c2c(c(Cl)cc1)ccnc2)NCCN
CACTVS 3.341NCCN[S](=O)(=O)c1ccc(Cl)c2ccncc12
OpenEye OEToolkits 1.5.0c1cc(c2ccncc2c1S(=O)(=O)NCCN)Cl

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SMILES CANONICAL

CACTVS 3.341NCCN[S](=O)(=O)c1ccc(Cl)c2ccncc12
OpenEye OEToolkits 1.5.0c1cc(c2ccncc2c1S(=O)(=O)NCCN)Cl

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InChI

InChI 1.03InChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2

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InChIKey

InChI 1.03OGKYMFFYOWUTKV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide
OpenEye OEToolkits 1.5.0N-(2-aminoethyl)-5-chloro-isoquinoline-8-sulfonamide

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PDB entries

Showing all 4 items

PDB-2csn:
BINARY COMPLEX OF CASEIN KINASE-1 WITH CKI7

PDB-3q2j:
Crystal Structure of 3',5"-Aminoglycoside Phosphotransferase Type IIIa Protein Kinase Inhibitor CKI-7 Complex

PDB-3q2m:
Crystal Structure of Spectinomycin Phosphotransferase, APH(9)-Ia, Protein Kinase Inhibitor CKI-7 Complex

PDB-4xhl:
Structure of S. cerevisiae Hrr25 1-394 (K38R mutant)

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